Viira, B.; Garcia-Sosa, A. T.; Maran, U. Chemical Structure and Correlation Analysis of HIV-1 NNRT and NRT Inhibitors and Database-Curated, Published Inhibition Constants with Chemical Structure in Diverse Datasets. J. Mol. Graph. Model. 2017, 76, 205-223.
Compound
| ID: | 60 | |
|---|---|---|
| Name: | [[(4R)-4-(2-amino-6-oxo-3H-purin-9-yl)cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate | |
| Description: | CHEMBL370031, chemical names origin from Pubchem, when ever possible systematic names are provided | |
| Labels: | pyrimidine, original_value | |
| CAS: | ||
| InChi Code: | InChI=1S/C11H16N5O11P3/c12-11-14-9-8(10(17)15-11)13-5-16(9)7-2-1-6(3-7)4-25-29(21,22)27-30(23,24)26-28(18,19)20/h1-2,5-7H,3-4H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,12,14,15,17) |
Properties
pKi: Antiviral binding affinity equilibrium constant as p(Ki) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 7.43 |
experimental value |
| 7.1149 |
Eq.3: Antiviral binding affinity for NRTIs (validation) |